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NLESC-JCER / QMCTorch

Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
https://qmctorch.readthedocs.io/
Apache License 2.0
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Atomic Orbitals above d-orbitals #159

Open NicoRenaud opened 7 months ago

NicoRenaud commented 7 months ago

It shouldn't be too difficult to include higher orbitals than the ones already in especially using cartesian harmonics, That would significantly increase the scope of the tool